2-[8-(1,1-dioxo-1λ6-thiolane-3-carbonyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetic acid

• ChemBase编号: 451185
• 分子式: C14H20N2O7S
• 平均质量: 360.3828
• 单一同位素质量: 360.09912199
• SMILES: S1(=O)(=O)CC(C(=O)N2CCC3(OC(=O)N(C3)CC(=O)O)CC2)CC1
• Canonical SMILES: OC(=O)CN1CC2(OC1=O)CCN(CC2)C(=O)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C14H20N2O7S/c17-11(18)7-16-9-14(23-13(16)20)2-4-15(5-3-14)12(19)10-1-6-24(21,22)8-10/h10H,1-9H2,(H,17,18)
• InChIKey: OUUIPEHEMKWPDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[8-(1,1-dioxo-1λ^6-thiolane-3-carbonyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetic acid
• IUPAC传统名: [8-(1,1-dioxo-1λ^6-thiolane-3-carbonyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetic acid
• 别名: {8-[(1,1-dioxidotetrahydro-3-thienyl)carbonyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]dec-3-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.5313234
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.430082
• LogD (pH = 7.4): -5.8343163
• Log P: -2.4685156
• 摩尔折射率: 80.9606 cm^3
• 极化性: 32.446117 Å^3
• 极化表面积: 121.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -1.34
• LOG S: -1.99
• 极化表面积: 121.29 Å^2
• 可自由旋转的化学键: 3